[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate

C20H20F3NO8S — CID 91601755

IUPAC[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(OS(=O)(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H20F3NO8S/c1-28-13-10-16(30-3)14(17(11-13)31-4)6-8-19(25)24-12-5-7-15(29-2)18(9-12)32-33(26,27)20(21,22)23/h5-11H,1-4H3,(H,24,25)
InChIKeyQFRQARLBZYEUPZ-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.60
Rot. Bonds9

About [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate

[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate (PubChem CID 91601755) has the molecular formula C20H20F3NO8S and a molecular weight of 491.44 g/mol. Its IUPAC name is [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
PubChem CID91601755
Molecular FormulaC20H20F3NO8S
Molecular Weight491.44 g/mol
Exact Mass491.09
IUPAC Name[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate
SMILESCOc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(OS(=O)(=O)C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C20H20F3NO8S/c1-28-13-10-16(30-3)14(17(11-13)31-4)6-8-19(25)24-12-5-7-15(29-2)18(9-12)32-33(26,27)20(21,22)23/h5-11H,1-4H3,(H,24,25)
InChIKeyQFRQARLBZYEUPZ-UHFFFAOYSA-N
XLogP3.60
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 10345448
2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]acetic acid
CID 67103294
3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenoxy]-3-oxopropanoic acid
CID 11419427
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] dihydrogen phosphate
CID 67102938
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] benzoate
CID 67103271
N-(3-amino-4-methoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-enamide
CID 68957635
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2-hydroxyacetate
CID 67102694
2-hydroxy-2-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]propanoic acid
CID 87270050
2-hydroxy-2-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl]propanoic acid
CID 67103062
methyl 2,2-difluoro-3-[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]anilino]-3-oxopropanoate
CID 68957821
2-hydroxy-3-[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanoic acid
CID 87270117
[2-methoxy-5-[[(E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoyl]amino]phenyl] 2,4-dinitrobenzenesulfonate
CID 87269808

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate (CID 91601755) is [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate is COc1cc(OC)c(C=CC(=O)Nc2ccc(OC)c(OS(=O)(=O)C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate?
The InChIKey is QFRQARLBZYEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO8S/c1-28-13-10-16(30-3)14(17(11-13)31-4)6-8-19(25)24-12-5-7-15(29-2)18(9-12)32-33(26,27)20(21,22)23/h5-11H,1-4H3,(H,24,25).
What are the key properties of [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate?
[2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate has a molecular weight of 491.44 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[3-(2,4,6-trimethoxyphenyl)prop-2-enoylamino]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 91601755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).